• Zeba Alam
• Navedul Haque
• Md. Serajul Haque Faizi
• Ansu Kumar Roy
• Bharat Bhushan

A novel Schiff base, (E)-N-[(1H-pyrrolo[2,3-b]pyridin-4-yl)methylene]-1H-1,2,4-triazol-3-amine (PMT), was synthesized via condensation of 1H-pyrrolo[2,3-b]pyridine-4-carbaldehyde with 1H-1,2,4-triazol-3-amine. The compound was structurally confirmed by FT-IR, UV–Vis, 1H/13C NMR, ESI-MS, and elemental analysis. FT-IR and NMR spectra verified the formation of azomethine linkage and the presence of triazole and pyrrolopyridine moieties. UV–Vis spectra showed π→π* and n→π* transitions with intramolecular charge transfer (ICT) behavior. Density Functional Theory (DFT) calculations at the B3LYP/6-311G(d,p) level supported the experimental findings, revealing a HOMO–LUMO gap of 4.0313 eV. Frontier Molecular Orbital (FMO) analysis highlighted electron delocalization from the pyrrole-imine unit to the triazole-pyridine moiety. Molecular Electrostatic Potential (MEP) mapping identified reactive sites based on charge distribution. The combined spectroscopic and computational results suggest PMT as a stable, electronically active compound with potential applications in pharmaceuticals and optoelectronic materials.

density, pyridine, azomethine, pyrrole, transfer

"Experimental and Theoretical Study of a Pyrrolopyridine-Based Triazole Derivative", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.12, Issue 7, page no.a512-a521, July-2025, Available :http://www.jetir.org/papers/JETIR2507054.pdf

"Experimental and Theoretical Study of a Pyrrolopyridine-Based Triazole Derivative", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.12, Issue 7, page no. ppa512-a521, July-2025, Available at : http://www.jetir.org/papers/JETIR2507054.pdf